2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide

C28H28ClN3O2 — CID 53089368

IUPAC2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2nc(Cc3ccccc3)oc2c1
InChIInChI=1S/C28H28ClN3O2/c29-24-9-6-22(7-10-24)19-32-14-12-21(13-15-32)18-30-28(33)23-8-11-25-26(17-23)34-27(31-25)16-20-4-2-1-3-5-20/h1-11,17,21H,12-16,18-19H2,(H,30,33)
InChIKeyUWAQQOAWVLUCBL-UHFFFAOYSA-N
MW474.00 g/mol
LogP5.71
Rot. Bonds7

About 2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide

2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 53089368) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID53089368
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2nc(Cc3ccccc3)oc2c1
InChIInChI=1S/C28H28ClN3O2/c29-24-9-6-22(7-10-24)19-32-14-12-21(13-15-32)18-30-28(33)23-8-11-25-26(17-23)34-27(31-25)16-20-4-2-1-3-5-20/h1-11,17,21H,12-16,18-19H2,(H,30,33)
InChIKeyUWAQQOAWVLUCBL-UHFFFAOYSA-N
XLogP5.71
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
CID 71843452
2-benzyl-N-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089283
2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089328
N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide
CID 53089357
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-hydroxybenzamide
CID 58933474
2-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089650
N-[(1-benzylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 16895714
2-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089373
2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
CID 26335371
2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide
CID 25458503
2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089385
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]benzamide
CID 508768

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide (CID 53089368) is 2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide is O=C(NCC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2nc(Cc3ccccc3)oc2c1.
What is the InChIKey of 2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is UWAQQOAWVLUCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c29-24-9-6-22(7-10-24)19-32-14-12-21(13-15-32)18-30-28(33)23-8-11-25-26(17-23)34-27(31-25)16-20-4-2-1-3-5-20/h1-11,17,21H,12-16,18-19H2,(H,30,33).
What are the key properties of 2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide?
2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 474.00 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 53089368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).